N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

C25H29N7O2S — CID 71487329

IUPACN-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESC=CCN1c2ncccc2-c2nc(Nc3ccc(N4CCCN(C)CC4)c(C)c3)ncc2S1(=O)=O
InChIInChI=1S/C25H29N7O2S/c1-4-11-32-24-20(7-5-10-26-24)23-22(35(32,33)34)17-27-25(29-23)28-19-8-9-21(18(2)16-19)31-13-6-12-30(3)14-15-31/h4-5,7-10,16-17H,1,6,11-15H2,2-3H3,(H,27,28,29)
InChIKeyPOFSEEUKBHMTMN-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.43
Rot. Bonds5

About N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine

N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (PubChem CID 71487329) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
PubChem CID71487329
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC NameN-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
SMILESC=CCN1c2ncccc2-c2nc(Nc3ccc(N4CCCN(C)CC4)c(C)c3)ncc2S1(=O)=O
InChIInChI=1S/C25H29N7O2S/c1-4-11-32-24-20(7-5-10-26-24)23-22(35(32,33)34)17-27-25(29-23)28-19-8-9-21(18(2)16-19)31-13-6-12-30(3)14-15-31/h4-5,7-10,16-17H,1,6,11-15H2,2-3H3,(H,27,28,29)
InChIKeyPOFSEEUKBHMTMN-UHFFFAOYSA-N
XLogP3.43
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine with MolForge

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Related Compounds

N-(3-fluoro-4-piperazin-1-ylphenyl)-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
CID 71487066
N-[4-(1-methylbenzimidazol-2-yl)phenyl]-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
CID 71487003
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(4-methyl-2-pyridinyl)-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-3-ol
CID 163799016
1-[6-(1-hydroxycyclobutyl)-2-pyridinyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 59555978
1-[4-(hydroxymethyl)phenyl]-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 67171411
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylanilino]-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
CID 143570984
2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91394496
N-cyclohexyl-5,5-dioxo-6-prop-2-enylpyrimido[5,4-c][2,1]benzothiazin-2-amine
CID 71486816
(8R)-2-[3-hydroxy-6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-methyl-6,7-dihydro-5H-quinolin-8-ol
CID 156524051
6-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-(6-oxo-1-propan-2-ylpyridazin-3-yl)-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 166899241
2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 71207903

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The IUPAC name of N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine (CID 71487329) is N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine.
What is the SMILES notation for N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The canonical SMILES for N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is C=CCN1c2ncccc2-c2nc(Nc3ccc(N4CCCN(C)CC4)c(C)c3)ncc2S1(=O)=O.
What is the InChIKey of N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
The InChIKey is POFSEEUKBHMTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-4-11-32-24-20(7-5-10-26-24)23-22(35(32,33)34)17-27-25(29-23)28-19-8-9-21(18(2)16-19)31-13-6-12-30(3)14-15-31/h4-5,7-10,16-17H,1,6,11-15H2,2-3H3,(H,27,28,29).
What are the key properties of N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine?
N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine has a molecular weight of 491.62 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine is sourced from PubChem (CID 71487329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).